methyl 1-[4-chloro-2-[6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]cyclobutane-1-carboxylate

C31H27Cl2FN2O5 — CID 76567912

About methyl 1-[4-chloro-2-[6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]cyclobutane-1-carboxylate

methyl 1-[4-chloro-2-[6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]cyclobutane-1-carboxylate (PubChem CID 76567912) has the molecular formula C31H27Cl2FN2O5 and a molecular weight of 597.47 g/mol. Its IUPAC name is methyl 1-[4-chloro-2-[6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]cyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[4-chloro-2-[6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]cyclobutane-1-carboxylate
• PubChem CID: 76567912
• Molecular Formula: C31H27Cl2FN2O5
• Molecular Weight: 597.47 g/mol
• Exact Mass: 596.13
• IUPAC Name: methyl 1-[4-chloro-2-[6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]cyclobutane-1-carboxylate
• SMILES: COC(=O)C1(Oc2ccc(Cl)cc2C2CC(=O)NC(c3cc(F)ccc3C)C23C(=O)Nc2cc(Cl)ccc23)CCC1
• InChI: InChI=1S/C31H27Cl2FN2O5/c1-16-4-7-19(34)14-20(16)27-31(22-8-5-18(33)13-24(22)35-28(31)38)23(15-26(37)36-27)21-12-17(32)6-9-25(21)41-30(10-3-11-30)29(39)40-2/h4-9,12-14,23,27H,3,10-11,15H2,1-2H3,(H,35,38)(H,36,37)
• InChIKey: NNBJVDYLHXNDNP-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.47
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-chloro-2-[6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]cyclobutane-1-carboxylate?

The IUPAC name of methyl 1-[4-chloro-2-[6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]cyclobutane-1-carboxylate (CID 76567912) is methyl 1-[4-chloro-2-[6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]cyclobutane-1-carboxylate.

What is the SMILES notation for methyl 1-[4-chloro-2-[6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]cyclobutane-1-carboxylate?

The canonical SMILES for methyl 1-[4-chloro-2-[6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]cyclobutane-1-carboxylate is COC(=O)C1(Oc2ccc(Cl)cc2C2CC(=O)NC(c3cc(F)ccc3C)C23C(=O)Nc2cc(Cl)ccc23)CCC1.

What is the InChIKey of methyl 1-[4-chloro-2-[6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]cyclobutane-1-carboxylate?

The InChIKey is NNBJVDYLHXNDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Cl2FN2O5/c1-16-4-7-19(34)14-20(16)27-31(22-8-5-18(33)13-24(22)35-28(31)38)23(15-26(37)36-27)21-12-17(32)6-9-25(21)41-30(10-3-11-30)29(39)40-2/h4-9,12-14,23,27H,3,10-11,15H2,1-2H3,(H,35,38)(H,36,37).

What are the key properties of methyl 1-[4-chloro-2-[6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]cyclobutane-1-carboxylate?

methyl 1-[4-chloro-2-[6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]cyclobutane-1-carboxylate has a molecular weight of 597.47 g/mol, XLogP of 6.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[4-chloro-2-[6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]cyclobutane-1-carboxylate is sourced from PubChem (CID 76567912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).